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new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-foss-2022a.eb

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new file:   q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a.eb
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Jakub Kropacek 2022-07-11 10:45:10 +02:00 committed by easybuild
parent b8d802c5a7
commit 3ffe30b13e
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# IT4Innovations 2022
# JK
name = 'QuantumESPRESSO'
version = '7.1'
homepage = 'https://www.quantum-espresso.org'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
"""
toolchain = {'name': 'foss', 'version': '2022a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=znver2', 'opt': 'O3'}
# prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
else:
toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
source_urls = [
'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
'https://github.com/wannier-developers/wannier90/archive/'
]
sources = [
{
'filename': 'q-e-qe-%(version)s.tar.gz',
'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
},
'qe-gipaw-%(version)s.tar.gz',
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
]
checksums = [
'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
]
builddependencies = [('M4', '1.4.19')]
dependencies = [
('HDF5', '1.13.1'),
('ELPA', '2021.11.001'),
('libxc', '5.2.3'),
]
# The third party packages should be installed separately and added as
# dependencies. The exception is w90, which is force built, and gipaw
# which depends on qe source
buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1
moduleclass = 'chem'

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# IT4Innovations 2022
# JK
name = 'QuantumESPRESSO'
version = '7.1'
homepage = 'https://www.quantum-espresso.org'
description = """Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
"""
toolchain = {'name': 'intel', 'version': '2022a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2', 'opt': 'O3'}
# prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
else:
toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
source_urls = [
'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
'https://github.com/wannier-developers/wannier90/archive/'
]
sources = [
{
'filename': 'q-e-qe-%(version)s.tar.gz',
'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
},
'qe-gipaw-%(version)s.tar.gz',
{'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
]
checksums = [
'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6', # q-e-qe-7.1.tar.gz
'486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513', # qe-gipaw-7.1.tar.gz
'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
]
builddependencies = [('M4', '1.4.19')]
dependencies = [
('HDF5', '1.13.1'),
('ELPA', '2021.11.001'),
('libxc', '5.2.3'),
]
# The third party packages should be installed separately and added as
# dependencies. The exception is w90, which is force built, and gipaw
# which depends on qe source
buildopts = 'all gwl xspectra couple epw gipaw w90'
# parallel build tends to fail
parallel = 1
moduleclass = 'chem'